data_MZC # _chem_comp.id MZC _chem_comp.name "methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-17 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 275.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OVM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MZC C1 C1 C 0 1 Y N N -3.587 -4.826 -15.918 -1.237 0.435 0.412 C1 MZC 1 MZC N1 N1 N 0 1 Y N N -2.612 -8.135 -16.882 -0.188 3.767 -0.286 N1 MZC 2 MZC C2 C2 C 0 1 Y N N -3.497 -6.188 -16.088 -0.511 1.619 0.263 C2 MZC 3 MZC N2 N2 N 0 1 N N N -7.839 -7.710 -14.741 3.661 -0.537 0.527 N2 MZC 4 MZC O2 O2 O 0 1 N N N -4.413 -2.696 -15.069 -1.544 -2.026 -0.357 O2 MZC 5 MZC C3 C3 C 0 1 Y N N -2.465 -6.792 -16.932 -1.137 2.767 -0.255 C3 MZC 6 MZC N3 N3 N 0 1 N N N -2.675 -2.689 -16.481 -3.303 -0.785 0.190 N3 MZC 7 MZC O3 O3 O 0 1 N N N -3.495 -0.632 -15.692 -3.375 -3.116 0.265 O3 MZC 8 MZC C4 C4 C 0 1 Y N N -1.580 -5.946 -17.556 -2.479 2.713 -0.616 C4 MZC 9 MZC C5 C5 C 0 1 Y N N -1.687 -4.579 -17.390 -3.186 1.542 -0.465 C5 MZC 10 MZC C6 C6 C 0 1 Y N N -2.664 -4.030 -16.588 -2.568 0.400 0.042 C6 MZC 11 MZC C7 C7 C 0 1 Y N N -4.264 -7.314 -15.562 0.876 2.003 0.539 C7 MZC 12 MZC C8 C8 C 0 1 Y N N -3.670 -8.465 -16.089 1.003 3.293 0.190 C8 MZC 13 MZC C10 C10 C 0 1 N N N -5.448 -7.229 -14.638 1.954 1.117 1.107 C10 MZC 14 MZC C11 C11 C 0 1 N N N -6.708 -7.202 -15.484 2.612 0.324 -0.025 C11 MZC 15 MZC C13 C13 C 0 1 N N N -8.679 -6.918 -14.073 4.380 -1.332 -0.290 C13 MZC 16 MZC C14 C14 C 0 1 N N N -8.464 -5.425 -14.184 5.458 -2.217 0.278 C14 MZC 17 MZC C17 C17 C 0 1 N N N -3.570 -2.085 -15.723 -2.699 -1.978 0.019 C17 MZC 18 MZC C18 C18 C 0 1 N N N -4.519 0.190 -16.257 -2.662 -4.364 0.060 C18 MZC 19 MZC OXT OXT O 0 1 N N N -9.584 -7.398 -13.396 4.159 -1.334 -1.483 OXT MZC 20 MZC H1 H1 H 0 1 N N N -4.347 -4.390 -15.287 -0.760 -0.448 0.809 H1 MZC 21 MZC HN2 HN2 H 0 1 N N N -7.998 -8.697 -14.727 3.837 -0.535 1.481 HN2 MZC 22 MZC HN3 HN3 H 0 1 N N N -2.000 -2.146 -16.980 -4.245 -0.746 0.414 HN3 MZC 23 MZC H4 H4 H 0 1 N N N -0.797 -6.352 -18.179 -2.967 3.590 -1.015 H4 MZC 24 MZC H5 H5 H 0 1 N N N -0.992 -3.928 -17.899 -4.228 1.506 -0.747 H5 MZC 25 MZC H8 H8 H 0 1 N N N -4.003 -9.474 -15.895 1.912 3.870 0.273 H8 MZC 26 MZC H10 H10 H 0 1 N N N -5.465 -8.102 -13.969 2.705 1.731 1.604 H10 MZC 27 MZC H10A H10A H 0 0 N N N -5.385 -6.314 -14.031 1.515 0.426 1.827 H10A MZC 28 MZC H11 H11 H 0 1 N N N -6.554 -7.828 -16.375 3.051 1.015 -0.745 H11 MZC 29 MZC H11A H11A H 0 0 N N N -6.915 -6.165 -15.786 1.861 -0.290 -0.522 H11A MZC 30 MZC H14 H14 H 0 1 N N N -9.221 -4.899 -13.584 5.510 -2.080 1.358 H14 MZC 31 MZC H14A H14A H 0 0 N N N -7.461 -5.171 -13.812 5.228 -3.259 0.054 H14A MZC 32 MZC H14B H14B H 0 0 N N N -8.554 -5.119 -15.237 6.417 -1.954 -0.169 H14B MZC 33 MZC H18 H18 H 0 1 N N N -4.256 1.249 -16.121 -2.341 -4.432 -0.980 H18 MZC 34 MZC H18A H18A H 0 0 N N N -4.614 -0.029 -17.331 -1.789 -4.395 0.712 H18A MZC 35 MZC H18B H18B H 0 0 N N N -5.475 -0.018 -15.754 -3.320 -5.201 0.293 H18B MZC 36 MZC HN1 HN1 H 0 1 N N N -2.028 -8.792 -17.359 -0.342 4.672 -0.600 HN1 MZC 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MZC C6 C1 DOUB Y N 1 MZC C2 C1 SING Y N 2 MZC C1 H1 SING N N 3 MZC C3 N1 SING Y N 4 MZC N1 C8 SING Y N 5 MZC C3 C2 DOUB Y N 6 MZC C2 C7 SING Y N 7 MZC C11 N2 SING N N 8 MZC N2 C13 SING N N 9 MZC N2 HN2 SING N N 10 MZC C17 O2 DOUB N N 11 MZC C4 C3 SING Y N 12 MZC C6 N3 SING N N 13 MZC N3 C17 SING N N 14 MZC N3 HN3 SING N N 15 MZC C18 O3 SING N N 16 MZC C17 O3 SING N N 17 MZC C4 C5 DOUB Y N 18 MZC C4 H4 SING N N 19 MZC C5 C6 SING Y N 20 MZC C5 H5 SING N N 21 MZC C8 C7 DOUB Y N 22 MZC C7 C10 SING N N 23 MZC C8 H8 SING N N 24 MZC C11 C10 SING N N 25 MZC C10 H10 SING N N 26 MZC C10 H10A SING N N 27 MZC C11 H11 SING N N 28 MZC C11 H11A SING N N 29 MZC C14 C13 SING N N 30 MZC C13 OXT DOUB N N 31 MZC C14 H14 SING N N 32 MZC C14 H14A SING N N 33 MZC C14 H14B SING N N 34 MZC C18 H18 SING N N 35 MZC C18 H18A SING N N 36 MZC C18 H18B SING N N 37 MZC N1 HN1 SING N N 38 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MZC SMILES ACDLabs 12.01 "O=C(OC)Nc1cc2c(cc1)ncc2CCNC(=O)C" MZC SMILES_CANONICAL CACTVS 3.370 "COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1" MZC SMILES CACTVS 3.370 "COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1" MZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC" MZC SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC" MZC InChI InChI 1.03 "InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)" MZC InChIKey InChI 1.03 MPZVHKLZCUEJFO-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MZC "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate" MZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZC "Create component" 2010-09-17 RCSB MZC "Modify aromatic_flag" 2011-06-04 RCSB MZC "Modify descriptor" 2011-06-04 RCSB #